(3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole

C26H21N5O6 — CID 98370182

IUPAC(3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole
SMILESO=[N+]([O-])c1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H21N5O6/c32-29(33)21-8-4-17(5-9-21)16-19-2-1-3-24-25(19)27-28(20-12-14-23(15-13-20)31(36)37)26(24)18-6-10-22(11-7-18)30(34)35/h4-16,24,26H,1-3H2/b19-16-/t24-,26+/m1/s1
InChIKeyMAIAMEYAADCASK-FGODQDRRSA-N
MW499.48 g/mol
LogP6.21
Rot. Bonds6

About (3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole

(3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole (PubChem CID 98370182) has the molecular formula C26H21N5O6 and a molecular weight of 499.48 g/mol. Its IUPAC name is (3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole.

Molecular Properties

Compound Name(3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole
PubChem CID98370182
Molecular FormulaC26H21N5O6
Molecular Weight499.48 g/mol
Exact Mass499.15
IUPAC Name(3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole
SMILESO=[N+]([O-])c1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H21N5O6/c32-29(33)21-8-4-17(5-9-21)16-19-2-1-3-24-25(19)27-28(20-12-14-23(15-13-20)31(36)37)26(24)18-6-10-22(11-7-18)30(34)35/h4-16,24,26H,1-3H2/b19-16-/t24-,26+/m1/s1
InChIKeyMAIAMEYAADCASK-FGODQDRRSA-N
XLogP6.21
TPSA145.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole
CID 98370180
(7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 46859219
(3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 7066468
(3R,3aS,7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 92979013
(3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 7155020
2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole
CID 3611813
N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide
CID 3621051
(7Z)-7-benzylidene-5-methyl-2-(4-nitrophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridin-5-ium
CID 46859236
[(3R,3aR,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 40737892
[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 40737890
(7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole
CID 6426481
(2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6107758

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole?
The IUPAC name of (3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole (CID 98370182) is (3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole.
What is the SMILES notation for (3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole?
The canonical SMILES for (3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole is O=[N+]([O-])c1ccc(/C=C2/CCC[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole?
The InChIKey is MAIAMEYAADCASK-FGODQDRRSA-N. The full InChI is InChI=1S/C26H21N5O6/c32-29(33)21-8-4-17(5-9-21)16-19-2-1-3-24-25(19)27-28(20-12-14-23(15-13-20)31(36)37)26(24)18-6-10-22(11-7-18)30(34)35/h4-16,24,26H,1-3H2/b19-16-/t24-,26+/m1/s1.
What are the key properties of (3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole?
(3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole has a molecular weight of 499.48 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole is sourced from PubChem (CID 98370182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).